Chemical Components in the PDB

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ZZR : Summary

Code

ZZR

One-letter code

X

Molecule name

3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium

Systematic names

ProgramVersionName
ACDLabs 10.04 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium
OpenEye OEToolkits 1.6.1 1,5-dihydro-[1,2,4]triazolo[5,4-e][1,2,4]triazol-4-ium-3,6-diamine

Formula

C3 H6 N7

Formal charge

1

Molecular weight

140.127 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(N)n[n+]2c(nnc12)N
SMILES CACTVS 3.352 Nc1[nH][n+]2c(N)n[nH]c2n1
SMILES OpenEye OEToolkits 1.6.1 c1([nH][n+]2c(n[nH]c2n1)N)N
Canonical SMILES CACTVS 3.352 Nc1[nH][n+]2c(N)n[nH]c2n1
Canonical SMILES OpenEye OEToolkits 1.6.1 c1([nH][n+]2c(n[nH]c2n1)N)N

IUPAC InChI

InChI=1S/C3H5N7/c4-1-6-3-8-7-2(5)10(3)9-1/h(H5,4,5,6,7,8,9)/p+1

IUPAC InChI key

JFMHNXXJHXPFLE-UHFFFAOYSA-O
ZZR

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



ZZR : Atoms of Molecule

Total Number of Atoms: 16
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 NAC N NAC N Y N 0 2.175 -0.751 0.0
2 NAF N NAF N Y N 0 1.126 -1.683 0.0
3 CAI C CAI N Y N 0 -0.035 -0.955 0.0
4 NAD N NAD N Y N 0 -1.374 -1.053 0.0
5 CAG C CAG N Y N 0 -1.908 0.148 0.0
6 NAA N NAA N N N 0 -3.259 0.434 0.0
7 NAE N NAE N Y N 0 -0.9 1.06 0.0
8 NAJ N NAJ N Y N 1 0.299 0.328 0.0
9 CAH C CAH N Y N 0 1.636 0.442 0.0
10 NAB N NAB N N N 0 2.344 1.647 0.0
11 HAF H HAF N N N 0 1.207 -2.65 0.0
12 HAA1 H HAA1 N N N 0 -3.907 -0.287 0.0
13 HAA2 H HAA2 N N N 0 -3.559 1.357 0.0
14 HAE H HAE N N N 0 -0.99 2.026 -0.001
15 HAB1 H HAB1 N N N 0 3.314 1.641 -0.001
16 HAB2 H HAB2 N N N 0 1.865 2.491 0.0



ZZR : Chemical Bonds

Total Number of Bonds: 17
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 NAC NAF N N sing 1.4 N Y
2 NAC CAH N C doub 1.31 N Y
3 NAF CAI N C sing 1.37 N Y
4 CAI NAD C N sing 1.34 N Y
5 CAI NAJ C N doub 1.33 N Y
6 NAD CAG N C doub 1.31 N Y
7 CAG NAA C N sing 1.38 N N
8 CAG NAE C N sing 1.36 N Y
9 NAE NAJ N N sing 1.4 N Y
10 NAJ CAH N C sing 1.34 N Y
11 CAH NAB C N sing 1.4 N N
12 NAF HAF N H sing 0.97 N N
13 NAA HAA1 N H sing 0.97 N N
14 NAA HAA2 N H sing 0.97 N N
15 NAE HAE N H sing 0.97 N N
16 NAB HAB1 N H sing 0.97 N N
17 NAB HAB2 N H sing 0.97 N N



ZZR : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ZZR 2xnw Open in New Window Bound ligand 1 1